QM_INDEX |
|
| QM_INDEX integer
|
| Specifies the index of the QM atom involved in the QM/MM link
|
| This optional keyword expects an integer |
| variants: QM |
QM_KIND |
|
| QM_KIND char
|
| Specifies the element of the QM capping atom involved in the QM/MM link
|
| This optional keyword expects a word. Default value: H
|
MM_INDEX |
|
| MM_INDEX integer
|
| Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.
|
| This optional keyword expects an integer |
| variants: MM |
RADIUS |
|
| RADIUS real
|
| Overwrite the specification of the radius only for the MM atom involved in the link.Default is to use the same radius as for the specified type.
|
| This optional keyword expects a real. Default unit: [angstrom]. |
CORR_RADIUS |
|
| RADIUS real
|
| Overwrite the specification of the correction radius only for the MM atom involved in the link.Default is to use the same correction radius as for the specified type.
|
| This optional keyword expects a real. Default unit: [angstrom]. |
LINK_TYPE |
|
| LINK_TYPE char
|
| Specifies the method to use to treat the defined QM/MM link
|
| This optional keyword expects a keyword. Default value: IMOMM
|
| valid keywords: IMOMM, GHO, PSEUDO |
| variants: LINK, TYPE, LTYPE |
ALPHA_IMOMM |
|
| ALPHA_IMOMM real
|
| Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H).
|
| This optional keyword expects a real. Default value: 1.3799999999999999E+00
|
| variants: ALPHA |
QMMM_SCALE_FACTOR |
|
| SCALE_FACTOR real
|
| Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.
|
| This optional keyword expects a real. Default value: 1.0000000000000000E+00
|
| variants: QMMM_CHARGE_SCALE, QMMM_CHARGE_FACTOR, QMMM_SCALE_CHARGE |
FIST_SCALE_FACTOR |
|
| SCALE_FACTOR real
|
| Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.
|
| This optional keyword expects a real. Default value: 1.0000000000000000E+00
|
| variants: FIST_CHARGE_SCALE, FIST_CHARGE_FACTOR, FIST_SCALE_CHARGE |